NP-MRD: Showing NP-Card for Purpuramine K (NP0026206)

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Record Information

Version

1.0

Created at

2021-06-19 18:07:48 UTC

Updated at

2021-06-29 23:51:36 UTC

NP-MRD ID

NP0026206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Purpuramine K

Provided By

JEOL Database JEOL Logo

Description

Purpuramine K is found in Psammaplysilla purpurea. It was first documented in 2003 (Goud, T. V., et al.). Based on a literature review very few articles have been published on (2E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-{3-[(methoxycarbonyl)(methyl)amino]propoxy}phenyl)ethyl]-2-(N-hydroxyimino)propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120073D          

 64 65  0  0  0  0            999 V2000
   -1.3805   -3.4718    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -2.9132    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -2.8290   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -3.2137   -1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -2.2305   -0.5210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -2.0412   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -1.6857    0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1568   -0.1741    0.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7010    0.2263    1.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6034    1.6581    1.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    2.1857    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    2.9309   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    3.3176   -0.8402 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    3.4034   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    3.1531   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3219    2.4807   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5172    1.1612    1.5527 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    2.5498    0.3369   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3416   -0.2049    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3955    2.3009   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0  0  0  0
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 12 14  2  0  0  0  0
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  6 40  1  0  0  0  0
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M  END

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192120073D          

 64 65  0  0  0  0            999 V2000
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    3.3935   -2.4196   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5498    0.3369   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3416   -0.2049    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.1645    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 19 18  1  0  0  0  0
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 29 26  1  0  0  0  0
  9  8  1  0  0  0  0
 18 17  1  0  0  0  0
  8  7  1  0  0  0  0
 23 22  1  0  0  0  0
  7  5  1  0  0  0  0
 17 16  1  0  0  0  0
  5  3  1  0  0  0  0
 25 24  1  0  0  0  0
  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 22 21  1  0  0  0  0
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 15 34  2  0  0  0  0
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  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\N=C(\C(=O)N([H])C([H])([H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])N(C(=O)OC([H])([H])[H])C([H])([H])[H])C(Br)=C1[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(Br)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H28Br3N3O6/c1-30(24(32)35-3)9-4-10-36-22-18(26)12-16(13-19(22)27)7-8-28-23(31)20(29-33)14-15-5-6-21(34-2)17(25)11-15/h5-6,11-13,33H,4,7-10,14H2,1-3H3,(H,28,31)/b29-20+

> <INCHI_KEY>
MEVGLLZJEYGKGP-ZTKZIYFRSA-N

> <FORMULA>
C24H28Br3N3O6

> <MOLECULAR_WEIGHT>
694.215

> <EXACT_MASS>
690.952825

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
56.481425927562704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[3-(2,6-dibromo-4-{2-[(2E)-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-N-methylcarbamate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
5.255266412999998

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.373085939920205

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.165346824794687

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9743006096985503

> <JCHEM_POLAR_SURFACE_AREA>
109.69000000000001

> <JCHEM_REFRACTIVITY>
147.19389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[3-(2,6-dibromo-4-{2-[(2E)-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
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 28 59  1  0
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  6 41  1  0
  6 42  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.381  -3.472   0.827  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.069  -2.913   0.754  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.445  -2.829  -0.502  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.152  -3.214  -1.504  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.695  -2.231  -0.521  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.370  -2.041  -1.793  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.340  -1.686   0.678  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.157  -0.174   0.823  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.701   0.226   1.045  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.603   1.658   1.162  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.181   2.186   0.164  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.428   2.931  -0.854  0.00  0.00           C+0
HETATM   13 Br   UNK     0       2.287   3.318  -0.840  0.00  0.00          Br+0
HETATM   14  C   UNK     0      -0.323   3.403  -1.935  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.699   3.153  -2.003  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.494   3.538  -3.231  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.202   2.615  -4.424  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.389   1.217  -4.101  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.625   0.624  -4.021  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.680   1.151  -4.333  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.583  -0.794  -3.442  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.918  -1.417  -3.098  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.391  -1.017  -1.719  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.123   0.161  -1.526  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.529   0.550  -0.245  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.212  -0.230   0.871  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.571   0.076   2.157  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.130   1.361   2.394  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.489  -1.416   0.676  0.00  0.00           C+0
HETATM   30 Br   UNK     0      -5.022  -2.545   2.133  0.00  0.00          Br+0
HETATM   31  C   UNK     0      -5.077  -1.803  -0.605  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.404  -1.321  -3.245  0.00  0.00           N+0
HETATM   33  O   UNK     0      -2.497  -2.601  -2.684  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.322   2.481  -0.942  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.572   2.013   0.142  0.00  0.00           C+0
HETATM   36 Br   UNK     0      -2.517   1.161   1.553  0.00  0.00          Br+0
HETATM   37  H   UNK     0      -2.091  -2.833   0.295  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.391  -4.488   0.421  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.671  -3.516   1.880  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.392  -0.974  -2.029  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.864  -2.568  -2.606  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.393  -2.420  -1.713  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.966  -2.189   1.575  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.409  -1.921   0.613  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.550   0.337  -0.062  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.758   0.187   1.667  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.342  -0.205   1.986  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.077  -0.165   0.233  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.167   3.950  -2.738  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.263   4.576  -3.501  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.565   3.514  -2.998  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.860   2.876  -5.261  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.165   2.728  -4.759  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.600   0.652  -3.795  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.857  -2.509  -3.172  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.664  -1.124  -3.847  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.387   0.790  -2.375  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.100   1.469  -0.156  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.456   2.156   2.060  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.266   1.472   3.474  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.115   1.452   1.925  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.506  -2.720  -0.738  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.561  -2.827  -2.468  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.396   2.301  -0.973  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6                                                  
CONECT    6    5   40   41   42                                             
CONECT    7    8    5   43   44                                             
CONECT    8    9    7   45   46                                             
CONECT    9   10    8   47   48                                             
CONECT   10   11    9                                                       
CONECT   11   35   12   10                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   49                                                  
CONECT   15   14   16   34                                                  
CONECT   16   17   15   50   51                                             
CONECT   17   18   16   52   53                                             
CONECT   18   19   17   54                                                  
CONECT   19   21   20   18                                                  
CONECT   20   19                                                            
CONECT   21   19   32   22                                                  
CONECT   22   23   21   55   56                                             
CONECT   23   24   31   22                                                  
CONECT   24   23   25   57                                                  
CONECT   25   26   24   58                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   59   60   61                                             
CONECT   29   30   31   26                                                  
CONECT   30   29                                                            
CONECT   31   23   29   62                                                  
CONECT   32   21   33                                                       
CONECT   33   32   63                                                       
CONECT   34   35   15   64                                                  
CONECT   35   34   11   36                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   31                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END

RDKit          3D

64 65  0  0  0  0  0  0  0  0999 V2000
   -1.3805   -3.4718    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -2.9132    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -2.8290   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -3.2137   -1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -2.2305   -0.5210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -2.0412   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -1.6857    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -0.1741    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.2263    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034    1.6581    1.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    2.1857    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    2.9309   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    3.3176   -0.8402 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    3.4034   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    3.1531   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    3.5384   -3.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    2.6150   -4.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    1.2172   -4.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    0.6238   -4.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    1.1510   -4.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -0.7942   -3.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.4170   -3.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911   -1.0170   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    0.1605   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5291    0.5501   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -0.2304    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    0.0759    2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1305    1.3605    2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886   -1.4159    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225   -2.5449    2.1328 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -1.8026   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -1.3207   -3.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -2.6011   -2.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    2.4807   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    2.0132    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    1.1612    1.5527 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -2.8331    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -4.4882    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -3.5160    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -0.9738   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -2.5682   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -2.4196   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -2.1888    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -1.9212    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    0.3369   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579    0.1866    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -0.2049    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.1645    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    3.9498   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    4.5761   -3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    3.5141   -2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    2.8759   -5.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    2.7280   -4.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    0.6520   -3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -2.5087   -3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638   -1.1242   -3.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3874    0.7897   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0997    1.4689   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564    2.1564    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2662    1.4717    3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1152    1.4516    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061   -2.7195   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -2.8268   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    2.3009   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 21 19  1  0
 35 11  2  0
 24 23  2  0
 11 12  1  0
 21 32  2  0
 12 14  2  0
 14 15  1  0
 26 25  2  0
 29 30  1  0
 32 33  1  0
 26 27  1  0
 23 31  1  0
 12 13  1  0
 19 20  2  0
 35 36  1  0
 31 29  2  0
 11 10  1  0
 19 18  1  0
 10  9  1  0
 29 26  1  0
  9  8  1  0
 18 17  1  0
  8  7  1  0
 23 22  1  0
  7  5  1  0
 17 16  1  0
  5  3  1  0
 25 24  1  0
  3  2  1  0
 16 15  1  0
  2  1  1  0
 22 21  1  0
  3  4  2  0
 15 34  2  0
 27 28  1  0
  5  6  1  0
 25 58  1  0
 24 57  1  0
 31 62  1  0
 22 55  1  0
 22 56  1  0
 33 63  1  0
 18 54  1  0
 17 52  1  0
 17 53  1  0
 16 50  1  0
 16 51  1  0
 34 64  1  0
 14 49  1  0
  9 47  1  0
  9 48  1  0
  8 45  1  0
  8 46  1  0
  7 43  1  0
  7 44  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2E)-3-(3-Bromo-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-{3-[(methoxycarbonyl)(methyl)amino]propoxy}phenyl)ethyl]-2-(N-hydroxyimino)propanimidate	Generator

Chemical Formula

C₂₄H₂₈Br₃N₃O₆

Average Mass

694.2150 Da

Monoisotopic Mass

690.95282 Da

IUPAC Name

methyl N-[3-(2,6-dibromo-4-{2-[(2E)-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-N-methylcarbamate

Traditional Name

methyl N-[3-(2,6-dibromo-4-{2-[(2E)-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-N-methylcarbamate

CAS Registry Number

Not Available

SMILES

[H]O\N=C(\C(=O)N([H])C([H])([H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])N(C(=O)OC([H])([H])[H])C([H])([H])[H])C(Br)=C1[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(Br)=C1[H]

InChI Identifier

InChI=1S/C24H28Br3N3O6/c1-30(24(32)35-3)9-4-10-36-22-18(26)12-16(13-19(22)27)7-8-28-23(31)20(29-33)14-15-5-6-21(34-2)17(25)11-15/h5-6,11-13,33H,4,7-10,14H2,1-3H3,(H,28,31)/b29-20+

InChI Key

MEVGLLZJEYGKGP-ZTKZIYFRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoceratina purpurea	JEOL database	Goud, T. V., et al, Chem. Pharm. Bull. 51, 990 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Halobenzene
Bromobenzene
Aryl bromide
Aryl halide
Fatty acyl
Fatty amide
Monocyclic benzene moiety
Methylcarbamate
Carbamic acid ester
Ketoxime
Secondary carboxylic acid amide
Carboxamide group
Oxime
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organohalogen compound
Organobromide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.78	ALOGPS
logP	5.26	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.69 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	147.19 m³·mol⁻¹	ChemAxon
Polarizability	56.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9160536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10985336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Goud, T. V., et al. (2003). Goud, T. V., et al, Chem. Pharm. Bull. 51, 990 (2003). Chem. Pharm. Bull..

Showing NP-Card for Purpuramine K (NP0026206)

MOL for NP0026206 (Purpuramine K)

3D MOL for NP0026206 (Purpuramine K)

3D SDF for NP0026206 (Purpuramine K)

3D-SDF for NP0026206 (Purpuramine K)

PDB for NP0026206 (Purpuramine K)

3D PDB for NP0026206 (Purpuramine K)

SMILES for NP0026206 (Purpuramine K)

INCHI for NP0026206 (Purpuramine K)

Structure for NP0026206 (Purpuramine K)

3D Structure for NP0026206 (Purpuramine K)